Journal of Physical Chemistry A, Vol.113, No.2, 474-479, 2009
Electron Structure of Iron Chalcogenide Clusters {Fe(3)Q} from AIM and ELF Data: Effect of Hydrogen Atoms on Interatomic Interactions
The electronic structure of [Fe-3(mu(3)-Q)(CO)(9)](2-) and [(mu-H)(2)Fe-3(mu(3)-Q)(CO)(9)] (Q = S, Se, and Te) complexes is studied with topological methods AIM and ELF. Fe-Fe bonds in [(mu-H)(2)Fe-3(mu(3)-Q)(CO)(9)] complexes are shown to break down in the presence of H atoms.